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Add imidazole out

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Mickaël Véril 2020-10-28 11:47:46 +01:00
parent b8ca07ea4a
commit 365324766f
8 changed files with 7722 additions and 0 deletions
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Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90)
Virtual
Deleted

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Date: 28/10/2020 11:08:52
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.0.238:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059150 s ] [ CPU TIME: 0.037130 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082756 s ] [ CPU TIME: 0.038228 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097852 s ] [ CPU TIME: 0.039136 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101523 s ] [ CPU TIME: 0.040414 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102132 s ] [ CPU TIME: 0.040847 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146327 s ] [ CPU TIME: 1.281475 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172181 s ] [ CPU TIME: 2.696152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175954 s ] [ CPU TIME: 2.916949 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179332 s ] [ CPU TIME: 3.123654 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183813 s ] [ CPU TIME: 3.409153 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193645 s ] [ CPU TIME: 4.046619 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197468 s ] [ CPU TIME: 4.293948 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011284 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200891 s ] [ CPU TIME: 4.515547 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203618 s ] [ CPU TIME: 4.692507 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207823 s ] [ CPU TIME: 4.974093 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214460 s ] [ CPU TIME: 5.412670 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216110 s ] [ CPU TIME: 5.524320 s ] <<<<< ..
* mo_num 90
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287195 s ] [ CPU TIME: 10.326712 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287983 s ] [ CPU TIME: 10.380054 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288749 s ] [ CPU TIME: 10.432164 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300410 s ] [ CPU TIME: 11.222652 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303095 s ] [ CPU TIME: 11.404489 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304018 s ] [ CPU TIME: 11.467187 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 250.300397000000 s
wall time : 3.94872379302979 s ( x 63.3876690595138 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.115082 GB ] [ VIRT MEM : 5.244865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.292505 s ] [ CPU TIME: 264.543528 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.297774 s ] [ CPU TIME: 264.908371 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.298273 s ] [ CPU TIME: 264.944165 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.406118 s ] [ CPU TIME: 272.135807 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.406460 s ] [ CPU TIME: 272.160499 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.127621 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.445530 s ] [ CPU TIME: 274.926974 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.127632 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.448035 s ] [ CPU TIME: 275.104168 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.449603 s ] [ CPU TIME: 275.215043 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.450375 s ] [ CPU TIME: 275.269004 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.451102 s ] [ CPU TIME: 275.319806 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.451497 s ] [ CPU TIME: 275.347620 s ] <<<<< ..
Energy of the guess = -214.066550607744
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -224.1831594583 -10.1166088505 0.3186189952 0.0000000000 1
2 -224.6926751164 -0.5095156582 0.1816726888 0.0000000000 2
3 -224.8297482840 -0.1370731676 0.0245593291 0.0000000000 3
4 -224.8345732374 -0.0048249534 0.0093354763 0.0000000000 4
5 -224.8351489910 -0.0005757537 0.0056265898 0.0000000000 5
6 -224.8353072906 -0.0001582995 0.0025781603 0.0000000000 6
7 -224.8353481578 -0.0000408672 0.0009814212 0.0000000000 7
8 -224.8353555268 -0.0000073690 0.0003121344 0.0000000000 8
9 -224.8353560994 -0.0000005726 0.0003161278 0.0000000000 9
10 -224.8353561192 -0.0000000198 0.0003749936 0.0000000000 10
11 -224.8353566313 -0.0000005121 0.0003741129 0.5000000000 0
12 -224.8353566756 -0.0000000443 0.0000701403 0.2500000000 1
13 -224.8353566955 -0.0000000198 0.0000539163 0.1250000000 0
14 -224.8353567059 -0.0000000104 0.0000364502 0.0625000000 1
15 -224.8353567111 -0.0000000052 0.0000226403 0.0312500000 0
16 -224.8353567134 -0.0000000023 0.0000132689 0.0156250000 1
17 -224.8353567148 -0.0000000014 0.0000016197 0.0078125000 2
18 -224.8353567148 -0.0000000000 0.0000004129 0.0039062500 3
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.130669 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.946143 s ] [ CPU TIME: 443.104703 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6218096591
2 -15.5413841544
3 -11.2956911875
4 -11.2616042887
5 -11.2416877121
6 -1.3387985275
7 -1.1631384202
8 -1.0050567007
9 -0.8252417406
10 -0.7960701326
11 -0.7553131414
12 -0.6044511928
13 -0.5984608858
14 -0.5935801293
15 -0.5651932229
16 -0.4306514226
17 -0.3930533257
18 -0.3166815424
19 0.1723745930
20 0.1837592604
21 0.2224237020
22 0.2287636106
23 0.2366888005
24 0.2455990133
25 0.3739213882
26 0.3935779417
27 0.4476710018
28 0.4626310817
29 0.5948660714
30 0.6245036543
31 0.6771922988
32 0.6815812035
33 0.7161793594
34 0.7273528781
35 0.7676243433
36 0.7925098661
37 0.8182374320
38 0.8323356407
39 0.9090677898
40 0.9349015980
41 0.9561172830
42 1.0044111309
43 1.0433693399
44 1.0781228359
45 1.0990846469
46 1.1058249974
47 1.1470092827
48 1.1679633528
49 1.1907460699
50 1.2908929299
51 1.3211206511
52 1.3255136551
53 1.3615969580
54 1.4125882740
55 1.4550731498
56 1.4755693802
57 1.5611993195
58 1.6863999134
59 1.7439493819
60 1.7821958486
61 1.8059380625
62 1.8224969620
63 1.8711358685
64 1.9104529563
65 1.9543592530
66 1.9596592847
67 2.0578038908
68 2.0762927358
69 2.1014408880
70 2.1415577851
71 2.1748603472
72 2.2120503877
73 2.2584985414
74 2.4085321565
75 2.4154683174
76 2.4753417316
77 2.5809321730
78 2.6087989264
79 2.6571173418
80 2.7503060389
81 2.7754123322
82 2.7824040762
83 2.8612642393
84 2.9267739386
85 3.0350457549
86 3.0568215335
87 3.1332785813
88 3.2077484591
89 3.5289870121
90 3.7995277541
======== ================
.. >>>>> [ RES MEM : 0.130928 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.952051 s ] [ CPU TIME: 443.515256 s ] <<<<< ..
* SCF energy -224.8353567148030
.. >>>>> [ RES MEM : 0.130993 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.200843 s ] [ CPU TIME: 458.967823 s ] <<<<< ..
Wall time: 0:00:10

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+ INPUT=imidazole
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 11312 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 11312 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 11312 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 11312 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 11312 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ true
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 11312 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 11312 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ true
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 11312 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 11312 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ qp set_file imidazole
+ case $1 in
+ [[ -d imidazole ]]
+ ezfio set_file imidazole
+ case $1 in
+ shift
+ _ezfio_set_file imidazole
+ _require_first_argument imidazole
+ [[ -z imidazole ]]
+ return 0
+ [[ ! -d imidazole ]]
+ export EZFIO_FILE=imidazole
+ EZFIO_FILE=imidazole
+ _ezfio_info 'Set file imidazole'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ _ezfio_py set determinants read_wf
+ echo True
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants s2_eig
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ _ezfio_py set determinants n_det_max
+ echo 1e7
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_run scf imidazole
0.02 % in 1 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_set_frozen_core imidazole
+ unset COMMAND
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_run fci imidazole
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5
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@ -0,0 +1,5 @@
Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206)
Virtual
Deleted

2722
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Date: 28/10/2020 11:09:58
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.1.29:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032184 s ] [ CPU TIME: 0.037595 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049225 s ] [ CPU TIME: 0.038600 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052070 s ] [ CPU TIME: 0.039517 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056203 s ] [ CPU TIME: 0.040666 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056830 s ] [ CPU TIME: 0.041098 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010841 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078170 s ] [ CPU TIME: 0.120257 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107462 s ] [ CPU TIME: 1.771735 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011181 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113446 s ] [ CPU TIME: 2.073145 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011196 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117134 s ] [ CPU TIME: 2.298863 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122137 s ] [ CPU TIME: 2.618289 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124983 s ] [ CPU TIME: 2.806208 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128277 s ] [ CPU TIME: 3.023186 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131271 s ] [ CPU TIME: 3.220985 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.133833 s ] [ CPU TIME: 3.389823 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141178 s ] [ CPU TIME: 3.883977 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.012161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159533 s ] [ CPU TIME: 5.135706 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161634 s ] [ CPU TIME: 5.279979 s ] <<<<< ..
* mo_num 206
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287902 s ] [ CPU TIME: 13.941749 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288713 s ] [ CPU TIME: 13.997782 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289499 s ] [ CPU TIME: 14.052141 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298257 s ] [ CPU TIME: 14.653921 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.308502 s ] [ CPU TIME: 15.357433 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.309352 s ] [ CPU TIME: 15.415786 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 2202.68785476685 MB
Number of AO integrals : 191596254
cpu time : 3476.14520600000 s
wall time : 52.6280848979950 s ( x 66.0511438471977 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 2.071259 GB ] [ VIRT MEM : 7.523701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.661879 s ] [ CPU TIME: 3543.539337 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.675768 s ] [ CPU TIME: 3544.518462 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.676240 s ] [ CPU TIME: 3544.552806 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.206080 s ] [ CPU TIME: 3572.109440 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.206425 s ] [ CPU TIME: 3572.134770 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 2.087280 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.928730 s ] [ CPU TIME: 3624.001952 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.935344 s ] [ CPU TIME: 3624.477225 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.936893 s ] [ CPU TIME: 3624.588275 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.937691 s ] [ CPU TIME: 3624.645390 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.938454 s ] [ CPU TIME: 3624.699935 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.938883 s ] [ CPU TIME: 3624.730566 s ] <<<<< ..
Energy of the guess = -208.505276214059
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -223.8419825565 -15.3367063425 0.3658104825 0.0000000000 1
2 -224.6040078873 -0.7620253308 0.2518321861 0.0000000000 2
3 -224.8860655820 -0.2820576947 0.0238112465 0.0000000000 3
4 -224.8934551741 -0.0073895921 0.0173957527 0.0000000000 4
5 -224.8945395982 -0.0010844242 0.0047924669 0.0000000000 5
6 -224.8947335454 -0.0001939471 0.0024756300 0.0000000000 6
7 -224.8947654362 -0.0000318908 0.0013089688 0.0000000000 7
8 -224.8947765433 -0.0000111071 0.0004750024 0.0000000000 8
9 -224.8947795013 -0.0000029580 0.0003287650 0.0000000000 9
10 -224.8947798738 -0.0000003725 0.0003217093 0.5000000000 0
11 -224.8947799172 -0.0000000433 0.0001104926 0.2500000000 1
12 -224.8947799472 -0.0000000301 0.0000802995 0.1250000000 0
13 -224.8947799672 -0.0000000200 0.0000557740 0.0625000000 1
14 -224.8947799785 -0.0000000113 0.0000365616 0.0312500000 0
15 -224.8947799841 -0.0000000055 0.0000233152 0.0156250000 1
16 -224.8947799786 0.0000000055 0.0000351196 0.0312500000 0
17 -224.8947799841 -0.0000000055 0.0000237352 0.0156250000 1
18 -224.8947799865 -0.0000000024 0.0000142908 0.0078125000 0
19 -224.8947799875 -0.0000000010 0.0000094606 0.0039062500 1
20 -224.8947799880 -0.0000000004 0.0000055920 0.0019531250 0
21 -224.8947799881 -0.0000000002 0.0000036960 0.0009765625 1
22 -224.8947799882 -0.0000000001 0.0000022131 0.0004882812 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 2.098995 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.147891 s ] [ CPU TIME: 5863.154453 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6192631586
2 -15.5412117837
3 -11.2928807379
4 -11.2581699009
5 -11.2397607386
6 -1.3391632336
7 -1.1644102175
8 -1.0058895819
9 -0.8272802677
10 -0.7981695334
11 -0.7579745994
12 -0.6075277602
13 -0.6012436007
14 -0.5971391722
15 -0.5687705077
16 -0.4350483711
17 -0.3980281615
18 -0.3197924866
19 0.1290457106
20 0.1703382047
21 0.1712257409
22 0.1817456880
23 0.1962222786
24 0.2176841546
25 0.2887302789
26 0.3148148205
27 0.3488726835
28 0.3512259346
29 0.4298703715
30 0.4489219619
31 0.4648397774
32 0.4850885832
33 0.4989859357
34 0.5264897225
35 0.5372549269
36 0.5659091767
37 0.5850515961
38 0.6046379480
39 0.6170676742
40 0.6563271035
41 0.6790790786
42 0.7076213771
43 0.7172653441
44 0.7256076729
45 0.7366496033
46 0.7620794120
47 0.7853045144
48 0.7955757746
49 0.8445829669
50 0.9055980831
51 0.9159640788
52 0.9255856016
53 0.9399575694
54 0.9689229078
55 1.0179292416
56 1.0228214838
57 1.0700538584
58 1.1489816584
59 1.1844835440
60 1.1912698443
61 1.1952134802
62 1.2104547108
63 1.2233616363
64 1.2465331991
65 1.3220722382
66 1.3508984083
67 1.3700725605
68 1.4260579349
69 1.4432230698
70 1.4919033237
71 1.5084894728
72 1.5142684998
73 1.5752981786
74 1.6066547117
75 1.6178298401
76 1.6801770634
77 1.6803153788
78 1.7232900048
79 1.7451859306
80 1.8116756554
81 1.8191123666
82 1.9020219327
83 1.9037319727
84 1.9548181776
85 2.0293986511
86 2.0724912700
87 2.1482349530
88 2.2156672120
89 2.3056851867
90 2.3705952040
91 2.3984752165
92 2.4391636745
93 2.4708629779
94 2.5980857117
95 2.6000216111
96 2.7467856866
97 2.7831192367
98 2.8419588209
99 2.8510565536
100 2.8991085220
101 2.9215974031
102 2.9753931705
103 3.0313122372
104 3.0394193666
105 3.0459412379
106 3.1385224437
107 3.1569529414
108 3.1979588787
109 3.2001994028
110 3.2159886114
111 3.2527026699
112 3.2666112765
113 3.2932754812
114 3.2939988228
115 3.3230041116
116 3.3279881267
117 3.3756136550
118 3.3788979268
119 3.3805460770
120 3.4071250386
121 3.4115871858
122 3.4600025907
123 3.4669017914
124 3.4812256388
125 3.5314813105
126 3.5787403756
127 3.6001703351
128 3.6140581545
129 3.6778195774
130 3.7149621123
131 3.7178486031
132 3.7580872070
133 3.7664596282
134 3.7743154839
135 3.8437559970
136 3.8834821179
137 3.9252679246
138 3.9362259135
139 3.9525987225
140 3.9682094659
141 4.0116147750
142 4.0461136884
143 4.0902461209
144 4.1065403854
145 4.1518354121
146 4.1557635110
147 4.1713121932
148 4.2330692966
149 4.2469331807
150 4.2709197373
151 4.3466018507
152 4.3878786315
153 4.4027596967
154 4.4422757360
155 4.4876905315
156 4.5660257935
157 4.5661845808
158 4.6287329487
159 4.6843999003
160 4.7488814272
161 4.7520489445
162 4.8262596953
163 4.8464245943
164 4.8489702521
165 4.9248037398
166 5.0517060720
167 5.0530603530
168 5.0623208704
169 5.1097327366
170 5.1579415444
171 5.1815922296
172 5.2126589255
173 5.2722724526
174 5.2910587799
175 5.3422855074
176 5.3747293622
177 5.3963471459
178 5.4209260194
179 5.4509654763
180 5.4605852350
181 5.5072943374
182 5.5205603397
183 5.5767888935
184 5.6738547296
185 5.7084926417
186 5.7622060309
187 5.8452966803
188 5.8652745133
189 5.9779100549
190 6.0282355366
191 6.0567123352
192 6.1606083462
193 6.2344039493
194 6.3564408310
195 6.4006852771
196 6.5344663734
197 6.5890586897
198 6.6249200231
199 6.7825558941
200 7.2990994636
201 7.3720700821
202 9.8876059504
203 11.9762357048
204 13.0347437787
205 14.1376322090
206 14.5315949918
======== ================
.. >>>>> [ RES MEM : 2.099510 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.164451 s ] [ CPU TIME: 5864.341563 s ] <<<<< ..
* SCF energy -224.8947799881863
.. >>>>> [ RES MEM : 2.099564 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.505270 s ] [ CPU TIME: 5885.408557 s ] <<<<< ..
Wall time: 0:01:30

489
imidazole/cc-pvtz/slurm-487477.out Normal file
View File

@ -0,0 +1,489 @@
+ INPUT=imidazole
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 43088 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 43088 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 43088 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 43088 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 43088 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ true
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 43088 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 43088 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ true
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 43088 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 43088 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvtz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ qp set_file imidazole
+ case $1 in
+ [[ -d imidazole ]]
+ ezfio set_file imidazole
+ case $1 in
+ shift
+ _ezfio_set_file imidazole
+ _require_first_argument imidazole
+ [[ -z imidazole ]]
+ return 0
+ [[ ! -d imidazole ]]
+ export EZFIO_FILE=imidazole
+ EZFIO_FILE=imidazole
+ _ezfio_info 'Set file imidazole'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ echo True
+ _ezfio_py set determinants read_wf
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants s2_eig
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z imidazole ]]
+ [[ ! -d imidazole ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ echo 1e7
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_run scf imidazole
0.00 % in 2 seconds
35.97 % in 12 seconds
52.68 % in 22 seconds
69.51 % in 32 seconds
84.96 % in 42 seconds
99.27 % in 52 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_set_frozen_core imidazole
+ unset COMMAND
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole
++ qp_run fci imidazole
0.00 % in 2 seconds
35.67 % in 12 seconds
51.71 % in 22 seconds
68.04 % in 32 seconds
83.69 % in 42 seconds
97.79 % in 52 seconds
50.00 % in 7 seconds
16.67 % in 4 seconds
9.09 % in 3 seconds
4.76 % in 4 seconds
2.44 % in 3 seconds
1.23 % in 4 seconds
0.62 % in 4 seconds
89.44 % in 14 seconds
0.31 % in 4 seconds
39.88 % in 14 seconds
81.00 % in 24 seconds
0.16 % in 4 seconds
16.69 % in 14 seconds
36.19 % in 24 seconds
56.63 % in 34 seconds
78.16 % in 44 seconds
0.08 % in 4 seconds
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16.08 % in 24 seconds
25.29 % in 34 seconds
0.04 % in 5 seconds
3.08 % in 15 seconds
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10.78 % in 35 seconds
15.23 % in 45 seconds
19.80 % in 55 seconds
25.07 % in 65 seconds
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